data_ScPtSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPtSO2
_chemical_formula_sum   'Sc1 Pt1 S1 O2'
_cell_volume   81.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sc  Sc1  1  0.69  0.5  0.5  1.0
  Pt  Pt0  1  0.88  0.0  0.0  1.0
  S  S2  1  0.06  0.0  0.5  1.0
  O  O3  1  0.76  0.5  0.0  1.0
  O  O4  1  0.24  0.5  0.5  1.0

data_ScPtSO2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   ScPtSO2
_chemical_formula_sum   'Sc1 Pt1 S1 O2'
_cell_volume   81.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sc  Sc0  1  0.5  0.5  0.69  1.0
  Pt  Pt1  1  0.0  0.0  0.88  1.0
  S  S2  1  0.0  0.5  0.06  1.0
  O  O3  1  0.5  0.0  0.76  1.0
  O  O4  1  0.5  0.5  0.24  1.0

Sc Pt S O O